U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er2Ti12(CuO4)9 by Materials Project
Abstract
Er2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.54–2.57 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225949
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Er2Ti12(CuO4)9; Cu-Er-O-Ti
- OSTI Identifier:
- 1674874
- DOI:
- https://doi.org/10.17188/1674874
Citation Formats
The Materials Project. Materials Data on Er2Ti12(CuO4)9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674874.
The Materials Project. Materials Data on Er2Ti12(CuO4)9 by Materials Project. United States. doi:https://doi.org/10.17188/1674874
The Materials Project. 2020.
"Materials Data on Er2Ti12(CuO4)9 by Materials Project". United States. doi:https://doi.org/10.17188/1674874. https://www.osti.gov/servlets/purl/1674874. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1674874,
title = {Materials Data on Er2Ti12(CuO4)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.54–2.57 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom.},
doi = {10.17188/1674874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}